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Chemical ID: 4416064

Chemical ID:

4416064

Name [?]:

5-methyl-2-(p-tolyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

SMILES [?]:

Cc1ccc(cc1)N2C(=O)C3CCC(CC3C2=O)C

InChi [?]:

InChI=1/C16H19NO2/c1-10-3-6-12(7-4-10)17-15(18)13-8-5-11(2)9-14(13)16(17)19/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,3,7,13,4,6,12,15,2,14,5,11,16,9,17,8,10,18/E:(3,4)(6,7)/rA:19cCCCCCCCNCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s14;s11s15;s8s16;d17;s14;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉NO₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	3

ZAP Information [?]

Total:	8.59026
Area:	428.599
Solvation:	-2.12471
Coulombic:	-25.4009

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	257.328
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.07
LogP (Chemaxon):	3.06

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value